data_26693 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26693 _Entry.Title ; Backbone resonance assignments for apo S. aureus DHFR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-10-26 _Entry.Accession_date 2015-10-26 _Entry.Last_release_date 2015-12-01 _Entry.Original_release_date 2015-12-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Parag Sahasrabudhe . V. . 26693 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26693 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 276 26693 '15N chemical shifts' 97 26693 '1H chemical shifts' 97 26693 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-12-01 . original BMRB . 26693 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25860 DHFR-NADPH-Trimethoprim 26693 BMRB 25861 DHFR-NADPH 26693 BMRB 26694 S1-DHFR-NADPH-Trimethoprim 26693 BMRB 26695 S1-DHFR-NADPH 26693 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26693 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Driving Drug Discovery with Biophysical Information Application to Staphylococcus aureus Dihydrofolate Reductase (DHFR) ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Parag Sahasrabudhe . V. . 26693 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26693 _Assembly.ID 1 _Assembly.Name DHFR-apo _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 DHFR 1 $DHFR A . yes native no no . . . 26693 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DHFR _Entity.Sf_category entity _Entity.Sf_framecode DHFR _Entity.Entry_ID 26693 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DHFR _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TLSILVAHDLQRVIGFENQL PWHLPNDLKHVKKLSTGHTL VMGRKTFESIGKPLPNRRNV VLTSDTSFNVEGVDVIHSIE DIYQLPGHVFIFGGQTLFEE MIDKVDDMYITVIEGKFRGD TFFPPYTFEDWEVASSVEGK LDEKNTIPHTFLHLIRKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 158 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 1.5.1.3 _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes UNP P0A017 . DYR_STAAU . . . . . . . . . . . . . . 26693 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis. ; 26693 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . THR . 26693 1 2 . LEU . 26693 1 3 . SER . 26693 1 4 . ILE . 26693 1 5 . LEU . 26693 1 6 . VAL . 26693 1 7 . ALA . 26693 1 8 . HIS . 26693 1 9 . ASP . 26693 1 10 . LEU . 26693 1 11 . GLN . 26693 1 12 . ARG . 26693 1 13 . VAL . 26693 1 14 . ILE . 26693 1 15 . GLY . 26693 1 16 . PHE . 26693 1 17 . GLU . 26693 1 18 . ASN . 26693 1 19 . GLN . 26693 1 20 . LEU . 26693 1 21 . PRO . 26693 1 22 . TRP . 26693 1 23 . HIS . 26693 1 24 . LEU . 26693 1 25 . PRO . 26693 1 26 . ASN . 26693 1 27 . ASP . 26693 1 28 . LEU . 26693 1 29 . LYS . 26693 1 30 . HIS . 26693 1 31 . VAL . 26693 1 32 . LYS . 26693 1 33 . LYS . 26693 1 34 . LEU . 26693 1 35 . SER . 26693 1 36 . THR . 26693 1 37 . GLY . 26693 1 38 . HIS . 26693 1 39 . THR . 26693 1 40 . LEU . 26693 1 41 . VAL . 26693 1 42 . MET . 26693 1 43 . GLY . 26693 1 44 . ARG . 26693 1 45 . LYS . 26693 1 46 . THR . 26693 1 47 . PHE . 26693 1 48 . GLU . 26693 1 49 . SER . 26693 1 50 . ILE . 26693 1 51 . GLY . 26693 1 52 . LYS . 26693 1 53 . PRO . 26693 1 54 . LEU . 26693 1 55 . PRO . 26693 1 56 . ASN . 26693 1 57 . ARG . 26693 1 58 . ARG . 26693 1 59 . ASN . 26693 1 60 . VAL . 26693 1 61 . VAL . 26693 1 62 . LEU . 26693 1 63 . THR . 26693 1 64 . SER . 26693 1 65 . ASP . 26693 1 66 . THR . 26693 1 67 . SER . 26693 1 68 . PHE . 26693 1 69 . ASN . 26693 1 70 . VAL . 26693 1 71 . GLU . 26693 1 72 . GLY . 26693 1 73 . VAL . 26693 1 74 . ASP . 26693 1 75 . VAL . 26693 1 76 . ILE . 26693 1 77 . HIS . 26693 1 78 . SER . 26693 1 79 . ILE . 26693 1 80 . GLU . 26693 1 81 . ASP . 26693 1 82 . ILE . 26693 1 83 . TYR . 26693 1 84 . GLN . 26693 1 85 . LEU . 26693 1 86 . PRO . 26693 1 87 . GLY . 26693 1 88 . HIS . 26693 1 89 . VAL . 26693 1 90 . PHE . 26693 1 91 . ILE . 26693 1 92 . PHE . 26693 1 93 . GLY . 26693 1 94 . GLY . 26693 1 95 . GLN . 26693 1 96 . THR . 26693 1 97 . LEU . 26693 1 98 . PHE . 26693 1 99 . GLU . 26693 1 100 . GLU . 26693 1 101 . MET . 26693 1 102 . ILE . 26693 1 103 . ASP . 26693 1 104 . LYS . 26693 1 105 . VAL . 26693 1 106 . ASP . 26693 1 107 . ASP . 26693 1 108 . MET . 26693 1 109 . TYR . 26693 1 110 . ILE . 26693 1 111 . THR . 26693 1 112 . VAL . 26693 1 113 . ILE . 26693 1 114 . GLU . 26693 1 115 . GLY . 26693 1 116 . LYS . 26693 1 117 . PHE . 26693 1 118 . ARG . 26693 1 119 . GLY . 26693 1 120 . ASP . 26693 1 121 . THR . 26693 1 122 . PHE . 26693 1 123 . PHE . 26693 1 124 . PRO . 26693 1 125 . PRO . 26693 1 126 . TYR . 26693 1 127 . THR . 26693 1 128 . PHE . 26693 1 129 . GLU . 26693 1 130 . ASP . 26693 1 131 . TRP . 26693 1 132 . GLU . 26693 1 133 . VAL . 26693 1 134 . ALA . 26693 1 135 . SER . 26693 1 136 . SER . 26693 1 137 . VAL . 26693 1 138 . GLU . 26693 1 139 . GLY . 26693 1 140 . LYS . 26693 1 141 . LEU . 26693 1 142 . ASP . 26693 1 143 . GLU . 26693 1 144 . LYS . 26693 1 145 . ASN . 26693 1 146 . THR . 26693 1 147 . ILE . 26693 1 148 . PRO . 26693 1 149 . HIS . 26693 1 150 . THR . 26693 1 151 . PHE . 26693 1 152 . LEU . 26693 1 153 . HIS . 26693 1 154 . LEU . 26693 1 155 . ILE . 26693 1 156 . ARG . 26693 1 157 . LYS . 26693 1 158 . LYS . 26693 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . THR 1 1 26693 1 . LEU 2 2 26693 1 . SER 3 3 26693 1 . ILE 4 4 26693 1 . LEU 5 5 26693 1 . VAL 6 6 26693 1 . ALA 7 7 26693 1 . HIS 8 8 26693 1 . ASP 9 9 26693 1 . LEU 10 10 26693 1 . GLN 11 11 26693 1 . ARG 12 12 26693 1 . VAL 13 13 26693 1 . ILE 14 14 26693 1 . GLY 15 15 26693 1 . PHE 16 16 26693 1 . GLU 17 17 26693 1 . ASN 18 18 26693 1 . GLN 19 19 26693 1 . LEU 20 20 26693 1 . PRO 21 21 26693 1 . TRP 22 22 26693 1 . HIS 23 23 26693 1 . LEU 24 24 26693 1 . PRO 25 25 26693 1 . ASN 26 26 26693 1 . ASP 27 27 26693 1 . LEU 28 28 26693 1 . LYS 29 29 26693 1 . HIS 30 30 26693 1 . VAL 31 31 26693 1 . LYS 32 32 26693 1 . LYS 33 33 26693 1 . LEU 34 34 26693 1 . SER 35 35 26693 1 . THR 36 36 26693 1 . GLY 37 37 26693 1 . HIS 38 38 26693 1 . THR 39 39 26693 1 . LEU 40 40 26693 1 . VAL 41 41 26693 1 . MET 42 42 26693 1 . GLY 43 43 26693 1 . ARG 44 44 26693 1 . LYS 45 45 26693 1 . THR 46 46 26693 1 . PHE 47 47 26693 1 . GLU 48 48 26693 1 . SER 49 49 26693 1 . ILE 50 50 26693 1 . GLY 51 51 26693 1 . LYS 52 52 26693 1 . PRO 53 53 26693 1 . LEU 54 54 26693 1 . PRO 55 55 26693 1 . ASN 56 56 26693 1 . ARG 57 57 26693 1 . ARG 58 58 26693 1 . ASN 59 59 26693 1 . VAL 60 60 26693 1 . VAL 61 61 26693 1 . LEU 62 62 26693 1 . THR 63 63 26693 1 . SER 64 64 26693 1 . ASP 65 65 26693 1 . THR 66 66 26693 1 . SER 67 67 26693 1 . PHE 68 68 26693 1 . ASN 69 69 26693 1 . VAL 70 70 26693 1 . GLU 71 71 26693 1 . GLY 72 72 26693 1 . VAL 73 73 26693 1 . ASP 74 74 26693 1 . VAL 75 75 26693 1 . ILE 76 76 26693 1 . HIS 77 77 26693 1 . SER 78 78 26693 1 . ILE 79 79 26693 1 . GLU 80 80 26693 1 . ASP 81 81 26693 1 . ILE 82 82 26693 1 . TYR 83 83 26693 1 . GLN 84 84 26693 1 . LEU 85 85 26693 1 . PRO 86 86 26693 1 . GLY 87 87 26693 1 . HIS 88 88 26693 1 . VAL 89 89 26693 1 . PHE 90 90 26693 1 . ILE 91 91 26693 1 . PHE 92 92 26693 1 . GLY 93 93 26693 1 . GLY 94 94 26693 1 . GLN 95 95 26693 1 . THR 96 96 26693 1 . LEU 97 97 26693 1 . PHE 98 98 26693 1 . GLU 99 99 26693 1 . GLU 100 100 26693 1 . MET 101 101 26693 1 . ILE 102 102 26693 1 . ASP 103 103 26693 1 . LYS 104 104 26693 1 . VAL 105 105 26693 1 . ASP 106 106 26693 1 . ASP 107 107 26693 1 . MET 108 108 26693 1 . TYR 109 109 26693 1 . ILE 110 110 26693 1 . THR 111 111 26693 1 . VAL 112 112 26693 1 . ILE 113 113 26693 1 . GLU 114 114 26693 1 . GLY 115 115 26693 1 . LYS 116 116 26693 1 . PHE 117 117 26693 1 . ARG 118 118 26693 1 . GLY 119 119 26693 1 . ASP 120 120 26693 1 . THR 121 121 26693 1 . PHE 122 122 26693 1 . PHE 123 123 26693 1 . PRO 124 124 26693 1 . PRO 125 125 26693 1 . TYR 126 126 26693 1 . THR 127 127 26693 1 . PHE 128 128 26693 1 . GLU 129 129 26693 1 . ASP 130 130 26693 1 . TRP 131 131 26693 1 . GLU 132 132 26693 1 . VAL 133 133 26693 1 . ALA 134 134 26693 1 . SER 135 135 26693 1 . SER 136 136 26693 1 . VAL 137 137 26693 1 . GLU 138 138 26693 1 . GLY 139 139 26693 1 . LYS 140 140 26693 1 . LEU 141 141 26693 1 . ASP 142 142 26693 1 . GLU 143 143 26693 1 . LYS 144 144 26693 1 . ASN 145 145 26693 1 . THR 146 146 26693 1 . ILE 147 147 26693 1 . PRO 148 148 26693 1 . HIS 149 149 26693 1 . THR 150 150 26693 1 . PHE 151 151 26693 1 . LEU 152 152 26693 1 . HIS 153 153 26693 1 . LEU 154 154 26693 1 . ILE 155 155 26693 1 . ARG 156 156 26693 1 . LYS 157 157 26693 1 . LYS 158 158 26693 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 26693 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DHFR . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . 26693 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 26693 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DHFR . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . NA . . . 26693 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26693 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DHFR '[U-99% 13C; U-99% 15N]' . . 1 $DHFR . . 0.250 . . mM . . . . 26693 1 2 HEPES [U-2H] . . . . . . 10 . . mM . . . . 26693 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 26693 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 26693 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 26693 1 pH 8.0 . pH 26693 1 pressure 1 . atm 26693 1 temperature 298 . K 26693 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26693 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26693 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26693 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26693 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26693 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26693 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 26693 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26693 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26693 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26693 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26693 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26693 4 'data analysis' 26693 4 'peak picking' 26693 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26693 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26693 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 26693 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 26693 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26693 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26693 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26693 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26693 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26693 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26693 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26693 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 26693 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 26693 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 26693 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26693 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 26693 1 2 '3D HNCO' . . . 26693 1 3 '3D HNCA' . . . 26693 1 4 '3D HN(CO)CA' . . . 26693 1 5 '3D CBCA(CO)NH' . . . 26693 1 6 '3D HNCACB' . . . 26693 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 SER C C 13 176.2 0.1 . 1 . . . . 3 SER C . 26693 1 2 . 1 1 3 3 SER CA C 13 56.36 0.1 . 1 . . . . 3 SER CA . 26693 1 3 . 1 1 4 4 ILE H H 1 8.558 0.02 . 1 . . . . 4 ILE H . 26693 1 4 . 1 1 4 4 ILE C C 13 173.9 0.1 . 1 . . . . 4 ILE C . 26693 1 5 . 1 1 4 4 ILE CA C 13 62.29 0.1 . 1 . . . . 4 ILE CA . 26693 1 6 . 1 1 4 4 ILE N N 15 125.2 0.1 . 1 . . . . 4 ILE N . 26693 1 7 . 1 1 5 5 LEU H H 1 8.694 0.02 . 1 . . . . 5 LEU H . 26693 1 8 . 1 1 5 5 LEU CA C 13 54.43 0.1 . 1 . . . . 5 LEU CA . 26693 1 9 . 1 1 5 5 LEU N N 15 131.8 0.1 . 1 . . . . 5 LEU N . 26693 1 10 . 1 1 7 7 ALA C C 13 176.4 0.1 . 1 . . . . 7 ALA C . 26693 1 11 . 1 1 7 7 ALA CA C 13 50.07 0.1 . 1 . . . . 7 ALA CA . 26693 1 12 . 1 1 7 7 ALA CB C 13 22.04 0.1 . 1 . . . . 7 ALA CB . 26693 1 13 . 1 1 8 8 HIS H H 1 8.655 0.02 . 1 . . . . 8 HIS H . 26693 1 14 . 1 1 8 8 HIS C C 13 174 0.1 . 1 . . . . 8 HIS C . 26693 1 15 . 1 1 8 8 HIS CA C 13 53.29 0.1 . 1 . . . . 8 HIS CA . 26693 1 16 . 1 1 8 8 HIS CB C 13 33.64 0.1 . 1 . . . . 8 HIS CB . 26693 1 17 . 1 1 8 8 HIS N N 15 116 0.1 . 1 . . . . 8 HIS N . 26693 1 18 . 1 1 9 9 ASP H H 1 8.318 0.02 . 1 . . . . 9 ASP H . 26693 1 19 . 1 1 9 9 ASP C C 13 182 0.1 . 1 . . . . 9 ASP C . 26693 1 20 . 1 1 9 9 ASP CA C 13 53.09 0.1 . 1 . . . . 9 ASP CA . 26693 1 21 . 1 1 9 9 ASP CB C 13 41.6 0.1 . 1 . . . . 9 ASP CB . 26693 1 22 . 1 1 9 9 ASP N N 15 122 0.1 . 1 . . . . 9 ASP N . 26693 1 23 . 1 1 10 10 LEU H H 1 8.211 0.02 . 1 . . . . 10 LEU H . 26693 1 24 . 1 1 10 10 LEU C C 13 179.2 0.1 . 1 . . . . 10 LEU C . 26693 1 25 . 1 1 10 10 LEU CA C 13 57.71 0.1 . 1 . . . . 10 LEU CA . 26693 1 26 . 1 1 10 10 LEU CB C 13 41.85 0.1 . 1 . . . . 10 LEU CB . 26693 1 27 . 1 1 10 10 LEU N N 15 115.6 0.1 . 1 . . . . 10 LEU N . 26693 1 28 . 1 1 11 11 GLN H H 1 9.419 0.02 . 1 . . . . 11 GLN H . 26693 1 29 . 1 1 11 11 GLN C C 13 174.7 0.1 . 1 . . . . 11 GLN C . 26693 1 30 . 1 1 11 11 GLN CA C 13 54.37 0.1 . 1 . . . . 11 GLN CA . 26693 1 31 . 1 1 11 11 GLN CB C 13 29.95 0.1 . 1 . . . . 11 GLN CB . 26693 1 32 . 1 1 11 11 GLN N N 15 118.8 0.1 . 1 . . . . 11 GLN N . 26693 1 33 . 1 1 12 12 ARG H H 1 8.066 0.02 . 1 . . . . 12 ARG H . 26693 1 34 . 1 1 12 12 ARG C C 13 175.4 0.1 . 1 . . . . 12 ARG C . 26693 1 35 . 1 1 12 12 ARG CA C 13 59.17 0.1 . 1 . . . . 12 ARG CA . 26693 1 36 . 1 1 12 12 ARG N N 15 108.5 0.1 . 1 . . . . 12 ARG N . 26693 1 37 . 1 1 13 13 VAL H H 1 9.442 0.02 . 1 . . . . 13 VAL H . 26693 1 38 . 1 1 13 13 VAL CA C 13 65.62 0.1 . 1 . . . . 13 VAL CA . 26693 1 39 . 1 1 13 13 VAL N N 15 123.2 0.1 . 1 . . . . 13 VAL N . 26693 1 40 . 1 1 35 35 SER C C 13 174.8 0.1 . 1 . . . . 35 SER C . 26693 1 41 . 1 1 35 35 SER CA C 13 58.57 0.1 . 1 . . . . 35 SER CA . 26693 1 42 . 1 1 36 36 THR H H 1 7.195 0.02 . 1 . . . . 36 THR H . 26693 1 43 . 1 1 36 36 THR C C 13 174.8 0.1 . 1 . . . . 36 THR C . 26693 1 44 . 1 1 36 36 THR CA C 13 66.78 0.1 . 1 . . . . 36 THR CA . 26693 1 45 . 1 1 36 36 THR CB C 13 68.72 0.1 . 1 . . . . 36 THR CB . 26693 1 46 . 1 1 36 36 THR N N 15 120.9 0.1 . 1 . . . . 36 THR N . 26693 1 47 . 1 1 37 37 GLY H H 1 8.83 0.02 . 1 . . . . 37 GLY H . 26693 1 48 . 1 1 37 37 GLY C C 13 173.6 0.1 . 1 . . . . 37 GLY C . 26693 1 49 . 1 1 37 37 GLY CA C 13 45.12 0.1 . 1 . . . . 37 GLY CA . 26693 1 50 . 1 1 37 37 GLY N N 15 114 0.1 . 1 . . . . 37 GLY N . 26693 1 51 . 1 1 38 38 HIS H H 1 7.73 0.02 . 1 . . . . 38 HIS H . 26693 1 52 . 1 1 38 38 HIS CA C 13 54.62 0.1 . 1 . . . . 38 HIS CA . 26693 1 53 . 1 1 38 38 HIS CB C 13 31.89 0.1 . 1 . . . . 38 HIS CB . 26693 1 54 . 1 1 38 38 HIS N N 15 120.3 0.1 . 1 . . . . 38 HIS N . 26693 1 55 . 1 1 48 48 GLU C C 13 179 0.1 . 1 . . . . 48 GLU C . 26693 1 56 . 1 1 48 48 GLU CA C 13 59.24 0.1 . 1 . . . . 48 GLU CA . 26693 1 57 . 1 1 49 49 SER H H 1 7.621 0.02 . 1 . . . . 49 SER H . 26693 1 58 . 1 1 49 49 SER C C 13 175.9 0.1 . 1 . . . . 49 SER C . 26693 1 59 . 1 1 49 49 SER CA C 13 61 0.1 . 1 . . . . 49 SER CA . 26693 1 60 . 1 1 49 49 SER CB C 13 63.33 0.1 . 1 . . . . 49 SER CB . 26693 1 61 . 1 1 49 49 SER N N 15 113.6 0.1 . 1 . . . . 49 SER N . 26693 1 62 . 1 1 50 50 ILE H H 1 7.436 0.02 . 1 . . . . 50 ILE H . 26693 1 63 . 1 1 50 50 ILE C C 13 179.1 0.1 . 1 . . . . 50 ILE C . 26693 1 64 . 1 1 50 50 ILE CA C 13 63.71 0.1 . 1 . . . . 50 ILE CA . 26693 1 65 . 1 1 50 50 ILE CB C 13 38.65 0.1 . 1 . . . . 50 ILE CB . 26693 1 66 . 1 1 50 50 ILE N N 15 119.9 0.1 . 1 . . . . 50 ILE N . 26693 1 67 . 1 1 51 51 GLY H H 1 8.128 0.02 . 1 . . . . 51 GLY H . 26693 1 68 . 1 1 51 51 GLY C C 13 173.4 0.1 . 1 . . . . 51 GLY C . 26693 1 69 . 1 1 51 51 GLY CA C 13 46.24 0.1 . 1 . . . . 51 GLY CA . 26693 1 70 . 1 1 51 51 GLY N N 15 108.7 0.1 . 1 . . . . 51 GLY N . 26693 1 71 . 1 1 52 52 LYS H H 1 7.179 0.02 . 1 . . . . 52 LYS H . 26693 1 72 . 1 1 52 52 LYS CA C 13 53.54 0.1 . 1 . . . . 52 LYS CA . 26693 1 73 . 1 1 52 52 LYS CB C 13 33.63 0.1 . 1 . . . . 52 LYS CB . 26693 1 74 . 1 1 52 52 LYS N N 15 119.2 0.1 . 1 . . . . 52 LYS N . 26693 1 75 . 1 1 56 56 ASN C C 13 173.7 0.1 . 1 . . . . 56 ASN C . 26693 1 76 . 1 1 56 56 ASN CA C 13 55.02 0.1 . 1 . . . . 56 ASN CA . 26693 1 77 . 1 1 57 57 ARG H H 1 7.628 0.02 . 1 . . . . 57 ARG H . 26693 1 78 . 1 1 57 57 ARG C C 13 173.7 0.1 . 1 . . . . 57 ARG C . 26693 1 79 . 1 1 57 57 ARG CA C 13 54.8 0.1 . 1 . . . . 57 ARG CA . 26693 1 80 . 1 1 57 57 ARG N N 15 111.8 0.1 . 1 . . . . 57 ARG N . 26693 1 81 . 1 1 58 58 ARG H H 1 8.692 0.02 . 1 . . . . 58 ARG H . 26693 1 82 . 1 1 58 58 ARG C C 13 176 0.1 . 1 . . . . 58 ARG C . 26693 1 83 . 1 1 58 58 ARG CA C 13 56.27 0.1 . 1 . . . . 58 ARG CA . 26693 1 84 . 1 1 58 58 ARG N N 15 121.4 0.1 . 1 . . . . 58 ARG N . 26693 1 85 . 1 1 59 59 ASN H H 1 9.615 0.02 . 1 . . . . 59 ASN H . 26693 1 86 . 1 1 59 59 ASN C C 13 173 0.1 . 1 . . . . 59 ASN C . 26693 1 87 . 1 1 59 59 ASN CA C 13 53.26 0.1 . 1 . . . . 59 ASN CA . 26693 1 88 . 1 1 59 59 ASN N N 15 127.7 0.1 . 1 . . . . 59 ASN N . 26693 1 89 . 1 1 60 60 VAL H H 1 9.159 0.02 . 1 . . . . 60 VAL H . 26693 1 90 . 1 1 60 60 VAL C C 13 174.9 0.1 . 1 . . . . 60 VAL C . 26693 1 91 . 1 1 60 60 VAL CA C 13 60.25 0.1 . 1 . . . . 60 VAL CA . 26693 1 92 . 1 1 60 60 VAL N N 15 124.2 0.1 . 1 . . . . 60 VAL N . 26693 1 93 . 1 1 61 61 VAL H H 1 8.747 0.02 . 1 . . . . 61 VAL H . 26693 1 94 . 1 1 61 61 VAL C C 13 174.5 0.1 . 1 . . . . 61 VAL C . 26693 1 95 . 1 1 61 61 VAL CA C 13 59.55 0.1 . 1 . . . . 61 VAL CA . 26693 1 96 . 1 1 61 61 VAL N N 15 126.7 0.1 . 1 . . . . 61 VAL N . 26693 1 97 . 1 1 62 62 LEU H H 1 8.287 0.02 . 1 . . . . 62 LEU H . 26693 1 98 . 1 1 62 62 LEU CA C 13 52.89 0.1 . 1 . . . . 62 LEU CA . 26693 1 99 . 1 1 62 62 LEU N N 15 128.3 0.1 . 1 . . . . 62 LEU N . 26693 1 100 . 1 1 65 65 ASP C C 13 174.9 0.1 . 1 . . . . 65 ASP C . 26693 1 101 . 1 1 65 65 ASP CA C 13 54.84 0.1 . 1 . . . . 65 ASP CA . 26693 1 102 . 1 1 66 66 THR H H 1 8.064 0.02 . 1 . . . . 66 THR H . 26693 1 103 . 1 1 66 66 THR C C 13 178 0.1 . 1 . . . . 66 THR C . 26693 1 104 . 1 1 66 66 THR CA C 13 62.75 0.1 . 1 . . . . 66 THR CA . 26693 1 105 . 1 1 66 66 THR CB C 13 68.31 0.1 . 1 . . . . 66 THR CB . 26693 1 106 . 1 1 66 66 THR N N 15 116.3 0.1 . 1 . . . . 66 THR N . 26693 1 107 . 1 1 67 67 SER H H 1 8.685 0.02 . 1 . . . . 67 SER H . 26693 1 108 . 1 1 67 67 SER C C 13 174.7 0.1 . 1 . . . . 67 SER C . 26693 1 109 . 1 1 67 67 SER CA C 13 58.78 0.1 . 1 . . . . 67 SER CA . 26693 1 110 . 1 1 67 67 SER CB C 13 64.78 0.1 . 1 . . . . 67 SER CB . 26693 1 111 . 1 1 67 67 SER N N 15 118 0.1 . 1 . . . . 67 SER N . 26693 1 112 . 1 1 68 68 PHE H H 1 7.278 0.02 . 1 . . . . 68 PHE H . 26693 1 113 . 1 1 68 68 PHE C C 13 175 0.1 . 1 . . . . 68 PHE C . 26693 1 114 . 1 1 68 68 PHE CA C 13 59.05 0.1 . 1 . . . . 68 PHE CA . 26693 1 115 . 1 1 68 68 PHE CB C 13 39.96 0.1 . 1 . . . . 68 PHE CB . 26693 1 116 . 1 1 68 68 PHE N N 15 124.8 0.1 . 1 . . . . 68 PHE N . 26693 1 117 . 1 1 69 69 ASN H H 1 7.969 0.02 . 1 . . . . 69 ASN H . 26693 1 118 . 1 1 69 69 ASN C C 13 173.1 0.1 . 1 . . . . 69 ASN C . 26693 1 119 . 1 1 69 69 ASN CA C 13 53.48 0.1 . 1 . . . . 69 ASN CA . 26693 1 120 . 1 1 69 69 ASN CB C 13 40.2 0.1 . 1 . . . . 69 ASN CB . 26693 1 121 . 1 1 69 69 ASN N N 15 126.1 0.1 . 1 . . . . 69 ASN N . 26693 1 122 . 1 1 70 70 VAL H H 1 8.036 0.02 . 1 . . . . 70 VAL H . 26693 1 123 . 1 1 70 70 VAL C C 13 175.2 0.1 . 1 . . . . 70 VAL C . 26693 1 124 . 1 1 70 70 VAL CA C 13 61.43 0.1 . 1 . . . . 70 VAL CA . 26693 1 125 . 1 1 70 70 VAL CB C 13 35.02 0.1 . 1 . . . . 70 VAL CB . 26693 1 126 . 1 1 70 70 VAL N N 15 124.3 0.1 . 1 . . . . 70 VAL N . 26693 1 127 . 1 1 71 71 GLU H H 1 8.508 0.02 . 1 . . . . 71 GLU H . 26693 1 128 . 1 1 71 71 GLU C C 13 177.8 0.1 . 1 . . . . 71 GLU C . 26693 1 129 . 1 1 71 71 GLU CA C 13 58.21 0.1 . 1 . . . . 71 GLU CA . 26693 1 130 . 1 1 71 71 GLU CB C 13 29.48 0.1 . 1 . . . . 71 GLU CB . 26693 1 131 . 1 1 71 71 GLU N N 15 127.3 0.1 . 1 . . . . 71 GLU N . 26693 1 132 . 1 1 72 72 GLY H H 1 8.829 0.02 . 1 . . . . 72 GLY H . 26693 1 133 . 1 1 72 72 GLY C C 13 174.3 0.1 . 1 . . . . 72 GLY C . 26693 1 134 . 1 1 72 72 GLY CA C 13 45.34 0.1 . 1 . . . . 72 GLY CA . 26693 1 135 . 1 1 72 72 GLY N N 15 111.9 0.1 . 1 . . . . 72 GLY N . 26693 1 136 . 1 1 73 73 VAL H H 1 7.735 0.02 . 1 . . . . 73 VAL H . 26693 1 137 . 1 1 73 73 VAL C C 13 175.5 0.1 . 1 . . . . 73 VAL C . 26693 1 138 . 1 1 73 73 VAL CA C 13 60.49 0.1 . 1 . . . . 73 VAL CA . 26693 1 139 . 1 1 73 73 VAL CB C 13 34.21 0.1 . 1 . . . . 73 VAL CB . 26693 1 140 . 1 1 73 73 VAL N N 15 118.6 0.1 . 1 . . . . 73 VAL N . 26693 1 141 . 1 1 74 74 ASP H H 1 8.679 0.02 . 1 . . . . 74 ASP H . 26693 1 142 . 1 1 74 74 ASP C C 13 174.8 0.1 . 1 . . . . 74 ASP C . 26693 1 143 . 1 1 74 74 ASP CA C 13 53.31 0.1 . 1 . . . . 74 ASP CA . 26693 1 144 . 1 1 74 74 ASP CB C 13 42.57 0.1 . 1 . . . . 74 ASP CB . 26693 1 145 . 1 1 74 74 ASP N N 15 126.6 0.1 . 1 . . . . 74 ASP N . 26693 1 146 . 1 1 75 75 VAL H H 1 8.561 0.02 . 1 . . . . 75 VAL H . 26693 1 147 . 1 1 75 75 VAL C C 13 176.9 0.1 . 1 . . . . 75 VAL C . 26693 1 148 . 1 1 75 75 VAL CA C 13 60.82 0.1 . 1 . . . . 75 VAL CA . 26693 1 149 . 1 1 75 75 VAL CB C 13 34.38 0.1 . 1 . . . . 75 VAL CB . 26693 1 150 . 1 1 75 75 VAL N N 15 120.9 0.1 . 1 . . . . 75 VAL N . 26693 1 151 . 1 1 76 76 ILE H H 1 8.63 0.02 . 1 . . . . 76 ILE H . 26693 1 152 . 1 1 76 76 ILE CA C 13 59.33 0.1 . 1 . . . . 76 ILE CA . 26693 1 153 . 1 1 76 76 ILE CB C 13 41.37 0.1 . 1 . . . . 76 ILE CB . 26693 1 154 . 1 1 76 76 ILE N N 15 120 0.1 . 1 . . . . 76 ILE N . 26693 1 155 . 1 1 77 77 HIS C C 13 176 0.1 . 1 . . . . 77 HIS C . 26693 1 156 . 1 1 77 77 HIS CA C 13 55.07 0.1 . 1 . . . . 77 HIS CA . 26693 1 157 . 1 1 77 77 HIS CB C 13 31.22 0.1 . 1 . . . . 77 HIS CB . 26693 1 158 . 1 1 78 78 SER H H 1 7.768 0.02 . 1 . . . . 78 SER H . 26693 1 159 . 1 1 78 78 SER CA C 13 56.15 0.1 . 1 . . . . 78 SER CA . 26693 1 160 . 1 1 78 78 SER CB C 13 66.07 0.1 . 1 . . . . 78 SER CB . 26693 1 161 . 1 1 78 78 SER N N 15 114.2 0.1 . 1 . . . . 78 SER N . 26693 1 162 . 1 1 79 79 ILE H H 1 8.869 0.02 . 1 . . . . 79 ILE H . 26693 1 163 . 1 1 79 79 ILE C C 13 177.9 0.1 . 1 . . . . 79 ILE C . 26693 1 164 . 1 1 79 79 ILE CA C 13 63.81 0.1 . 1 . . . . 79 ILE CA . 26693 1 165 . 1 1 79 79 ILE CB C 13 37.44 0.1 . 1 . . . . 79 ILE CB . 26693 1 166 . 1 1 79 79 ILE N N 15 125 0.1 . 1 . . . . 79 ILE N . 26693 1 167 . 1 1 80 80 GLU H H 1 8.393 0.02 . 1 . . . . 80 GLU H . 26693 1 168 . 1 1 80 80 GLU C C 13 179.6 0.1 . 1 . . . . 80 GLU C . 26693 1 169 . 1 1 80 80 GLU CA C 13 59.12 0.1 . 1 . . . . 80 GLU CA . 26693 1 170 . 1 1 80 80 GLU CB C 13 28.69 0.1 . 1 . . . . 80 GLU CB . 26693 1 171 . 1 1 80 80 GLU N N 15 117.3 0.1 . 1 . . . . 80 GLU N . 26693 1 172 . 1 1 81 81 ASP H H 1 7.588 0.02 . 1 . . . . 81 ASP H . 26693 1 173 . 1 1 81 81 ASP C C 13 180.1 0.1 . 1 . . . . 81 ASP C . 26693 1 174 . 1 1 81 81 ASP CA C 13 56.85 0.1 . 1 . . . . 81 ASP CA . 26693 1 175 . 1 1 81 81 ASP CB C 13 41.13 0.1 . 1 . . . . 81 ASP CB . 26693 1 176 . 1 1 81 81 ASP N N 15 117.6 0.1 . 1 . . . . 81 ASP N . 26693 1 177 . 1 1 82 82 ILE H H 1 8.024 0.02 . 1 . . . . 82 ILE H . 26693 1 178 . 1 1 82 82 ILE C C 13 178.4 0.1 . 1 . . . . 82 ILE C . 26693 1 179 . 1 1 82 82 ILE CA C 13 65.31 0.1 . 1 . . . . 82 ILE CA . 26693 1 180 . 1 1 82 82 ILE CB C 13 37.18 0.1 . 1 . . . . 82 ILE CB . 26693 1 181 . 1 1 82 82 ILE N N 15 120.2 0.1 . 1 . . . . 82 ILE N . 26693 1 182 . 1 1 83 83 TYR H H 1 6.773 0.02 . 1 . . . . 83 TYR H . 26693 1 183 . 1 1 83 83 TYR C C 13 176.5 0.1 . 1 . . . . 83 TYR C . 26693 1 184 . 1 1 83 83 TYR CA C 13 59.19 0.1 . 1 . . . . 83 TYR CA . 26693 1 185 . 1 1 83 83 TYR CB C 13 37.14 0.1 . 1 . . . . 83 TYR CB . 26693 1 186 . 1 1 83 83 TYR N N 15 114.6 0.1 . 1 . . . . 83 TYR N . 26693 1 187 . 1 1 84 84 GLN H H 1 7.18 0.02 . 1 . . . . 84 GLN H . 26693 1 188 . 1 1 84 84 GLN C C 13 176.9 0.1 . 1 . . . . 84 GLN C . 26693 1 189 . 1 1 84 84 GLN CA C 13 54.7 0.1 . 1 . . . . 84 GLN CA . 26693 1 190 . 1 1 84 84 GLN CB C 13 28.98 0.1 . 1 . . . . 84 GLN CB . 26693 1 191 . 1 1 84 84 GLN N N 15 113.4 0.1 . 1 . . . . 84 GLN N . 26693 1 192 . 1 1 85 85 LEU H H 1 7.311 0.02 . 1 . . . . 85 LEU H . 26693 1 193 . 1 1 85 85 LEU CA C 13 52.88 0.1 . 1 . . . . 85 LEU CA . 26693 1 194 . 1 1 85 85 LEU CB C 13 41.59 0.1 . 1 . . . . 85 LEU CB . 26693 1 195 . 1 1 85 85 LEU N N 15 122.6 0.1 . 1 . . . . 85 LEU N . 26693 1 196 . 1 1 86 86 PRO C C 13 178 0.1 . 1 . . . . 86 PRO C . 26693 1 197 . 1 1 86 86 PRO CA C 13 62.25 0.1 . 1 . . . . 86 PRO CA . 26693 1 198 . 1 1 86 86 PRO CB C 13 32.8 0.1 . 1 . . . . 86 PRO CB . 26693 1 199 . 1 1 87 87 GLY H H 1 8.524 0.02 . 1 . . . . 87 GLY H . 26693 1 200 . 1 1 87 87 GLY C C 13 173.3 0.1 . 1 . . . . 87 GLY C . 26693 1 201 . 1 1 87 87 GLY CA C 13 45.16 0.1 . 1 . . . . 87 GLY CA . 26693 1 202 . 1 1 87 87 GLY N N 15 106.5 0.1 . 1 . . . . 87 GLY N . 26693 1 203 . 1 1 88 88 HIS H H 1 9.59 0.02 . 1 . . . . 88 HIS H . 26693 1 204 . 1 1 88 88 HIS C C 13 175.3 0.1 . 1 . . . . 88 HIS C . 26693 1 205 . 1 1 88 88 HIS CA C 13 55.26 0.1 . 1 . . . . 88 HIS CA . 26693 1 206 . 1 1 88 88 HIS N N 15 125.6 0.1 . 1 . . . . 88 HIS N . 26693 1 207 . 1 1 89 89 VAL H H 1 8.802 0.02 . 1 . . . . 89 VAL H . 26693 1 208 . 1 1 89 89 VAL C C 13 173.7 0.1 . 1 . . . . 89 VAL C . 26693 1 209 . 1 1 89 89 VAL CA C 13 61.53 0.1 . 1 . . . . 89 VAL CA . 26693 1 210 . 1 1 89 89 VAL N N 15 129.6 0.1 . 1 . . . . 89 VAL N . 26693 1 211 . 1 1 90 90 PHE H H 1 9.249 0.02 . 1 . . . . 90 PHE H . 26693 1 212 . 1 1 90 90 PHE C C 13 175.9 0.1 . 1 . . . . 90 PHE C . 26693 1 213 . 1 1 90 90 PHE CA C 13 56 0.1 . 1 . . . . 90 PHE CA . 26693 1 214 . 1 1 90 90 PHE CB C 13 39.87 0.1 . 1 . . . . 90 PHE CB . 26693 1 215 . 1 1 90 90 PHE N N 15 124.5 0.1 . 1 . . . . 90 PHE N . 26693 1 216 . 1 1 91 91 ILE H H 1 9.958 0.02 . 1 . . . . 91 ILE H . 26693 1 217 . 1 1 91 91 ILE CA C 13 59.7 0.1 . 1 . . . . 91 ILE CA . 26693 1 218 . 1 1 91 91 ILE N N 15 123.9 0.1 . 1 . . . . 91 ILE N . 26693 1 219 . 1 1 100 100 GLU C C 13 178.5 0.1 . 1 . . . . 100 GLU C . 26693 1 220 . 1 1 100 100 GLU CA C 13 58.41 0.1 . 1 . . . . 100 GLU CA . 26693 1 221 . 1 1 100 100 GLU CB C 13 30.54 0.1 . 1 . . . . 100 GLU CB . 26693 1 222 . 1 1 101 101 MET H H 1 7.877 0.02 . 1 . . . . 101 MET H . 26693 1 223 . 1 1 101 101 MET C C 13 180.2 0.1 . 1 . . . . 101 MET C . 26693 1 224 . 1 1 101 101 MET CA C 13 54.19 0.1 . 1 . . . . 101 MET CA . 26693 1 225 . 1 1 101 101 MET N N 15 111.7 0.1 . 1 . . . . 101 MET N . 26693 1 226 . 1 1 102 102 ILE H H 1 8.407 0.02 . 1 . . . . 102 ILE H . 26693 1 227 . 1 1 102 102 ILE C C 13 175 0.1 . 1 . . . . 102 ILE C . 26693 1 228 . 1 1 102 102 ILE CA C 13 65.72 0.1 . 1 . . . . 102 ILE CA . 26693 1 229 . 1 1 102 102 ILE N N 15 124 0.1 . 1 . . . . 102 ILE N . 26693 1 230 . 1 1 103 103 ASP H H 1 8.316 0.02 . 1 . . . . 103 ASP H . 26693 1 231 . 1 1 103 103 ASP C C 13 176.3 0.1 . 1 . . . . 103 ASP C . 26693 1 232 . 1 1 103 103 ASP CA C 13 54.98 0.1 . 1 . . . . 103 ASP CA . 26693 1 233 . 1 1 103 103 ASP CB C 13 40.23 0.1 . 1 . . . . 103 ASP CB . 26693 1 234 . 1 1 103 103 ASP N N 15 116.8 0.1 . 1 . . . . 103 ASP N . 26693 1 235 . 1 1 104 104 LYS H H 1 8.237 0.02 . 1 . . . . 104 LYS H . 26693 1 236 . 1 1 104 104 LYS C C 13 178.4 0.1 . 1 . . . . 104 LYS C . 26693 1 237 . 1 1 104 104 LYS CA C 13 55.93 0.1 . 1 . . . . 104 LYS CA . 26693 1 238 . 1 1 104 104 LYS CB C 13 35.07 0.1 . 1 . . . . 104 LYS CB . 26693 1 239 . 1 1 104 104 LYS N N 15 117.1 0.1 . 1 . . . . 104 LYS N . 26693 1 240 . 1 1 105 105 VAL H H 1 7.326 0.02 . 1 . . . . 105 VAL H . 26693 1 241 . 1 1 105 105 VAL C C 13 176 0.1 . 1 . . . . 105 VAL C . 26693 1 242 . 1 1 105 105 VAL CA C 13 62.35 0.1 . 1 . . . . 105 VAL CA . 26693 1 243 . 1 1 105 105 VAL CB C 13 31.82 0.1 . 1 . . . . 105 VAL CB . 26693 1 244 . 1 1 105 105 VAL N N 15 109.5 0.1 . 1 . . . . 105 VAL N . 26693 1 245 . 1 1 106 106 ASP H H 1 9.471 0.02 . 1 . . . . 106 ASP H . 26693 1 246 . 1 1 106 106 ASP C C 13 177 0.1 . 1 . . . . 106 ASP C . 26693 1 247 . 1 1 106 106 ASP CA C 13 57.63 0.1 . 1 . . . . 106 ASP CA . 26693 1 248 . 1 1 106 106 ASP CB C 13 40.58 0.1 . 1 . . . . 106 ASP CB . 26693 1 249 . 1 1 106 106 ASP N N 15 120.2 0.1 . 1 . . . . 106 ASP N . 26693 1 250 . 1 1 107 107 ASP H H 1 8.289 0.02 . 1 . . . . 107 ASP H . 26693 1 251 . 1 1 107 107 ASP C C 13 174.3 0.1 . 1 . . . . 107 ASP C . 26693 1 252 . 1 1 107 107 ASP CA C 13 53.25 0.1 . 1 . . . . 107 ASP CA . 26693 1 253 . 1 1 107 107 ASP CB C 13 42.73 0.1 . 1 . . . . 107 ASP CB . 26693 1 254 . 1 1 107 107 ASP N N 15 115.6 0.1 . 1 . . . . 107 ASP N . 26693 1 255 . 1 1 108 108 MET H H 1 9.233 0.02 . 1 . . . . 108 MET H . 26693 1 256 . 1 1 108 108 MET C C 13 174 0.1 . 1 . . . . 108 MET C . 26693 1 257 . 1 1 108 108 MET CA C 13 55.41 0.1 . 1 . . . . 108 MET CA . 26693 1 258 . 1 1 108 108 MET N N 15 113 0.1 . 1 . . . . 108 MET N . 26693 1 259 . 1 1 109 109 TYR H H 1 9.54 0.02 . 1 . . . . 109 TYR H . 26693 1 260 . 1 1 109 109 TYR C C 13 176 0.1 . 1 . . . . 109 TYR C . 26693 1 261 . 1 1 109 109 TYR CA C 13 57.97 0.1 . 1 . . . . 109 TYR CA . 26693 1 262 . 1 1 109 109 TYR N N 15 125.2 0.1 . 1 . . . . 109 TYR N . 26693 1 263 . 1 1 110 110 ILE H H 1 8.454 0.02 . 1 . . . . 110 ILE H . 26693 1 264 . 1 1 110 110 ILE CA C 13 59.6 0.1 . 1 . . . . 110 ILE CA . 26693 1 265 . 1 1 110 110 ILE N N 15 125 0.1 . 1 . . . . 110 ILE N . 26693 1 266 . 1 1 111 111 THR C C 13 173.5 0.1 . 1 . . . . 111 THR C . 26693 1 267 . 1 1 111 111 THR CA C 13 60.41 0.1 . 1 . . . . 111 THR CA . 26693 1 268 . 1 1 112 112 VAL H H 1 9.033 0.02 . 1 . . . . 112 VAL H . 26693 1 269 . 1 1 112 112 VAL C C 13 176.2 0.1 . 1 . . . . 112 VAL C . 26693 1 270 . 1 1 112 112 VAL CA C 13 61.65 0.1 . 1 . . . . 112 VAL CA . 26693 1 271 . 1 1 112 112 VAL N N 15 127.4 0.1 . 1 . . . . 112 VAL N . 26693 1 272 . 1 1 113 113 ILE H H 1 8.671 0.02 . 1 . . . . 113 ILE H . 26693 1 273 . 1 1 113 113 ILE C C 13 174.5 0.1 . 1 . . . . 113 ILE C . 26693 1 274 . 1 1 113 113 ILE CA C 13 59.62 0.1 . 1 . . . . 113 ILE CA . 26693 1 275 . 1 1 113 113 ILE N N 15 130.8 0.1 . 1 . . . . 113 ILE N . 26693 1 276 . 1 1 114 114 GLU H H 1 8.422 0.02 . 1 . . . . 114 GLU H . 26693 1 277 . 1 1 114 114 GLU C C 13 175.5 0.1 . 1 . . . . 114 GLU C . 26693 1 278 . 1 1 114 114 GLU CA C 13 55.65 0.1 . 1 . . . . 114 GLU CA . 26693 1 279 . 1 1 114 114 GLU CB C 13 26.98 0.1 . 1 . . . . 114 GLU CB . 26693 1 280 . 1 1 114 114 GLU N N 15 128.5 0.1 . 1 . . . . 114 GLU N . 26693 1 281 . 1 1 115 115 GLY H H 1 8.582 0.02 . 1 . . . . 115 GLY H . 26693 1 282 . 1 1 115 115 GLY C C 13 170.7 0.1 . 1 . . . . 115 GLY C . 26693 1 283 . 1 1 115 115 GLY CA C 13 44.43 0.1 . 1 . . . . 115 GLY CA . 26693 1 284 . 1 1 115 115 GLY N N 15 110.6 0.1 . 1 . . . . 115 GLY N . 26693 1 285 . 1 1 116 116 LYS H H 1 7.895 0.02 . 1 . . . . 116 LYS H . 26693 1 286 . 1 1 116 116 LYS C C 13 175.5 0.1 . 1 . . . . 116 LYS C . 26693 1 287 . 1 1 116 116 LYS CA C 13 55.71 0.1 . 1 . . . . 116 LYS CA . 26693 1 288 . 1 1 116 116 LYS CB C 13 32.99 0.1 . 1 . . . . 116 LYS CB . 26693 1 289 . 1 1 116 116 LYS N N 15 118.4 0.1 . 1 . . . . 116 LYS N . 26693 1 290 . 1 1 117 117 PHE H H 1 9.524 0.02 . 1 . . . . 117 PHE H . 26693 1 291 . 1 1 117 117 PHE C C 13 175.8 0.1 . 1 . . . . 117 PHE C . 26693 1 292 . 1 1 117 117 PHE CA C 13 56.73 0.1 . 1 . . . . 117 PHE CA . 26693 1 293 . 1 1 117 117 PHE CB C 13 41.4 0.1 . 1 . . . . 117 PHE CB . 26693 1 294 . 1 1 117 117 PHE N N 15 125 0.1 . 1 . . . . 117 PHE N . 26693 1 295 . 1 1 118 118 ARG H H 1 8.257 0.02 . 1 . . . . 118 ARG H . 26693 1 296 . 1 1 118 118 ARG C C 13 176 0.1 . 1 . . . . 118 ARG C . 26693 1 297 . 1 1 118 118 ARG CA C 13 56.74 0.1 . 1 . . . . 118 ARG CA . 26693 1 298 . 1 1 118 118 ARG CB C 13 29.16 0.1 . 1 . . . . 118 ARG CB . 26693 1 299 . 1 1 118 118 ARG N N 15 121 0.1 . 1 . . . . 118 ARG N . 26693 1 300 . 1 1 119 119 GLY H H 1 8.185 0.02 . 1 . . . . 119 GLY H . 26693 1 301 . 1 1 119 119 GLY C C 13 173.2 0.1 . 1 . . . . 119 GLY C . 26693 1 302 . 1 1 119 119 GLY CA C 13 46.15 0.1 . 1 . . . . 119 GLY CA . 26693 1 303 . 1 1 119 119 GLY N N 15 106.7 0.1 . 1 . . . . 119 GLY N . 26693 1 304 . 1 1 120 120 ASP H H 1 8.961 0.02 . 1 . . . . 120 ASP H . 26693 1 305 . 1 1 120 120 ASP C C 13 175.9 0.1 . 1 . . . . 120 ASP C . 26693 1 306 . 1 1 120 120 ASP CA C 13 53.23 0.1 . 1 . . . . 120 ASP CA . 26693 1 307 . 1 1 120 120 ASP CB C 13 42.43 0.1 . 1 . . . . 120 ASP CB . 26693 1 308 . 1 1 120 120 ASP N N 15 116.5 0.1 . 1 . . . . 120 ASP N . 26693 1 309 . 1 1 121 121 THR H H 1 7.29 0.02 . 1 . . . . 121 THR H . 26693 1 310 . 1 1 121 121 THR C C 13 177.6 0.1 . 1 . . . . 121 THR C . 26693 1 311 . 1 1 121 121 THR CA C 13 60.96 0.1 . 1 . . . . 121 THR CA . 26693 1 312 . 1 1 121 121 THR N N 15 114.2 0.1 . 1 . . . . 121 THR N . 26693 1 313 . 1 1 122 122 PHE H H 1 8.688 0.02 . 1 . . . . 122 PHE H . 26693 1 314 . 1 1 122 122 PHE CA C 13 57.99 0.1 . 1 . . . . 122 PHE CA . 26693 1 315 . 1 1 122 122 PHE N N 15 120.3 0.1 . 1 . . . . 122 PHE N . 26693 1 316 . 1 1 125 125 PRO C C 13 176.5 0.1 . 1 . . . . 125 PRO C . 26693 1 317 . 1 1 125 125 PRO CA C 13 62.92 0.1 . 1 . . . . 125 PRO CA . 26693 1 318 . 1 1 125 125 PRO CB C 13 31.88 0.1 . 1 . . . . 125 PRO CB . 26693 1 319 . 1 1 126 126 TYR H H 1 7.138 0.02 . 1 . . . . 126 TYR H . 26693 1 320 . 1 1 126 126 TYR C C 13 174.5 0.1 . 1 . . . . 126 TYR C . 26693 1 321 . 1 1 126 126 TYR CA C 13 55.56 0.1 . 1 . . . . 126 TYR CA . 26693 1 322 . 1 1 126 126 TYR CB C 13 39.49 0.1 . 1 . . . . 126 TYR CB . 26693 1 323 . 1 1 126 126 TYR N N 15 114.5 0.1 . 1 . . . . 126 TYR N . 26693 1 324 . 1 1 127 127 THR H H 1 9.138 0.02 . 1 . . . . 127 THR H . 26693 1 325 . 1 1 127 127 THR CA C 13 59 0.1 . 1 . . . . 127 THR CA . 26693 1 326 . 1 1 127 127 THR N N 15 113.2 0.1 . 1 . . . . 127 THR N . 26693 1 327 . 1 1 128 128 PHE C C 13 176.9 0.1 . 1 . . . . 128 PHE C . 26693 1 328 . 1 1 128 128 PHE CA C 13 59.55 0.1 . 1 . . . . 128 PHE CA . 26693 1 329 . 1 1 128 128 PHE CB C 13 37.25 0.1 . 1 . . . . 128 PHE CB . 26693 1 330 . 1 1 129 129 GLU H H 1 8.259 0.02 . 1 . . . . 129 GLU H . 26693 1 331 . 1 1 129 129 GLU C C 13 177.9 0.1 . 1 . . . . 129 GLU C . 26693 1 332 . 1 1 129 129 GLU CA C 13 58.91 0.1 . 1 . . . . 129 GLU CA . 26693 1 333 . 1 1 129 129 GLU CB C 13 29.39 0.1 . 1 . . . . 129 GLU CB . 26693 1 334 . 1 1 129 129 GLU N N 15 117.1 0.1 . 1 . . . . 129 GLU N . 26693 1 335 . 1 1 130 130 ASP H H 1 7.358 0.02 . 1 . . . . 130 ASP H . 26693 1 336 . 1 1 130 130 ASP C C 13 175.7 0.1 . 1 . . . . 130 ASP C . 26693 1 337 . 1 1 130 130 ASP CA C 13 54.78 0.1 . 1 . . . . 130 ASP CA . 26693 1 338 . 1 1 130 130 ASP CB C 13 42.39 0.1 . 1 . . . . 130 ASP CB . 26693 1 339 . 1 1 130 130 ASP N N 15 115 0.1 . 1 . . . . 130 ASP N . 26693 1 340 . 1 1 131 131 TRP H H 1 7.506 0.02 . 1 . . . . 131 TRP H . 26693 1 341 . 1 1 131 131 TRP C C 13 174.5 0.1 . 1 . . . . 131 TRP C . 26693 1 342 . 1 1 131 131 TRP CA C 13 55.93 0.1 . 1 . . . . 131 TRP CA . 26693 1 343 . 1 1 131 131 TRP CB C 13 33.37 0.1 . 1 . . . . 131 TRP CB . 26693 1 344 . 1 1 131 131 TRP N N 15 119.5 0.1 . 1 . . . . 131 TRP N . 26693 1 345 . 1 1 132 132 GLU H H 1 9.516 0.02 . 1 . . . . 132 GLU H . 26693 1 346 . 1 1 132 132 GLU C C 13 176.7 0.1 . 1 . . . . 132 GLU C . 26693 1 347 . 1 1 132 132 GLU CA C 13 54.23 0.1 . 1 . . . . 132 GLU CA . 26693 1 348 . 1 1 132 132 GLU CB C 13 32.5 0.1 . 1 . . . . 132 GLU CB . 26693 1 349 . 1 1 132 132 GLU N N 15 121.1 0.1 . 1 . . . . 132 GLU N . 26693 1 350 . 1 1 133 133 VAL H H 1 8.989 0.02 . 1 . . . . 133 VAL H . 26693 1 351 . 1 1 133 133 VAL CA C 13 63.13 0.1 . 1 . . . . 133 VAL CA . 26693 1 352 . 1 1 133 133 VAL CB C 13 31.55 0.1 . 1 . . . . 133 VAL CB . 26693 1 353 . 1 1 133 133 VAL N N 15 125.5 0.1 . 1 . . . . 133 VAL N . 26693 1 354 . 1 1 134 134 ALA H H 1 9.213 0.02 . 1 . . . . 134 ALA H . 26693 1 355 . 1 1 134 134 ALA C C 13 179.1 0.1 . 1 . . . . 134 ALA C . 26693 1 356 . 1 1 134 134 ALA CA C 13 53.66 0.1 . 1 . . . . 134 ALA CA . 26693 1 357 . 1 1 134 134 ALA CB C 13 19.42 0.1 . 1 . . . . 134 ALA CB . 26693 1 358 . 1 1 134 134 ALA N N 15 134.9 0.1 . 1 . . . . 134 ALA N . 26693 1 359 . 1 1 135 135 SER H H 1 7.725 0.02 . 1 . . . . 135 SER H . 26693 1 360 . 1 1 135 135 SER C C 13 173 0.1 . 1 . . . . 135 SER C . 26693 1 361 . 1 1 135 135 SER CA C 13 58.01 0.1 . 1 . . . . 135 SER CA . 26693 1 362 . 1 1 135 135 SER CB C 13 64.64 0.1 . 1 . . . . 135 SER CB . 26693 1 363 . 1 1 135 135 SER N N 15 108.3 0.1 . 1 . . . . 135 SER N . 26693 1 364 . 1 1 136 136 SER H H 1 8.335 0.02 . 1 . . . . 136 SER H . 26693 1 365 . 1 1 136 136 SER C C 13 174.1 0.1 . 1 . . . . 136 SER C . 26693 1 366 . 1 1 136 136 SER CA C 13 56.79 0.1 . 1 . . . . 136 SER CA . 26693 1 367 . 1 1 136 136 SER CB C 13 63.7 0.1 . 1 . . . . 136 SER CB . 26693 1 368 . 1 1 136 136 SER N N 15 117.3 0.1 . 1 . . . . 136 SER N . 26693 1 369 . 1 1 137 137 VAL H H 1 8.818 0.02 . 1 . . . . 137 VAL H . 26693 1 370 . 1 1 137 137 VAL C C 13 175.1 0.1 . 1 . . . . 137 VAL C . 26693 1 371 . 1 1 137 137 VAL CA C 13 61.29 0.1 . 1 . . . . 137 VAL CA . 26693 1 372 . 1 1 137 137 VAL N N 15 127.5 0.1 . 1 . . . . 137 VAL N . 26693 1 373 . 1 1 138 138 GLU H H 1 8.784 0.02 . 1 . . . . 138 GLU H . 26693 1 374 . 1 1 138 138 GLU C C 13 177.6 0.1 . 1 . . . . 138 GLU C . 26693 1 375 . 1 1 138 138 GLU CA C 13 57.01 0.1 . 1 . . . . 138 GLU CA . 26693 1 376 . 1 1 138 138 GLU CB C 13 30.26 0.1 . 1 . . . . 138 GLU CB . 26693 1 377 . 1 1 138 138 GLU N N 15 127.9 0.1 . 1 . . . . 138 GLU N . 26693 1 378 . 1 1 139 139 GLY H H 1 8.629 0.02 . 1 . . . . 139 GLY H . 26693 1 379 . 1 1 139 139 GLY C C 13 173.9 0.1 . 1 . . . . 139 GLY C . 26693 1 380 . 1 1 139 139 GLY CA C 13 44.65 0.1 . 1 . . . . 139 GLY CA . 26693 1 381 . 1 1 139 139 GLY N N 15 114.5 0.1 . 1 . . . . 139 GLY N . 26693 1 382 . 1 1 140 140 LYS H H 1 8.33 0.02 . 1 . . . . 140 LYS H . 26693 1 383 . 1 1 140 140 LYS C C 13 176.2 0.1 . 1 . . . . 140 LYS C . 26693 1 384 . 1 1 140 140 LYS CA C 13 55.95 0.1 . 1 . . . . 140 LYS CA . 26693 1 385 . 1 1 140 140 LYS CB C 13 33.05 0.1 . 1 . . . . 140 LYS CB . 26693 1 386 . 1 1 140 140 LYS N N 15 125 0.1 . 1 . . . . 140 LYS N . 26693 1 387 . 1 1 141 141 LEU H H 1 8.291 0.02 . 1 . . . . 141 LEU H . 26693 1 388 . 1 1 141 141 LEU C C 13 176 0.1 . 1 . . . . 141 LEU C . 26693 1 389 . 1 1 141 141 LEU CA C 13 53.9 0.1 . 1 . . . . 141 LEU CA . 26693 1 390 . 1 1 141 141 LEU CB C 13 45.19 0.1 . 1 . . . . 141 LEU CB . 26693 1 391 . 1 1 141 141 LEU N N 15 123.8 0.1 . 1 . . . . 141 LEU N . 26693 1 392 . 1 1 142 142 ASP H H 1 9.208 0.02 . 1 . . . . 142 ASP H . 26693 1 393 . 1 1 142 142 ASP C C 13 178.5 0.1 . 1 . . . . 142 ASP C . 26693 1 394 . 1 1 142 142 ASP CA C 13 59.05 0.1 . 1 . . . . 142 ASP CA . 26693 1 395 . 1 1 142 142 ASP CB C 13 38.21 0.1 . 1 . . . . 142 ASP CB . 26693 1 396 . 1 1 142 142 ASP N N 15 120.9 0.1 . 1 . . . . 142 ASP N . 26693 1 397 . 1 1 143 143 GLU H H 1 8.71 0.02 . 1 . . . . 143 GLU H . 26693 1 398 . 1 1 143 143 GLU C C 13 177.9 0.1 . 1 . . . . 143 GLU C . 26693 1 399 . 1 1 143 143 GLU CA C 13 59.36 0.1 . 1 . . . . 143 GLU CA . 26693 1 400 . 1 1 143 143 GLU CB C 13 29.16 0.1 . 1 . . . . 143 GLU CB . 26693 1 401 . 1 1 143 143 GLU N N 15 117.4 0.1 . 1 . . . . 143 GLU N . 26693 1 402 . 1 1 144 144 LYS H H 1 7.936 0.02 . 1 . . . . 144 LYS H . 26693 1 403 . 1 1 144 144 LYS C C 13 176 0.1 . 1 . . . . 144 LYS C . 26693 1 404 . 1 1 144 144 LYS CA C 13 55.7 0.1 . 1 . . . . 144 LYS CA . 26693 1 405 . 1 1 144 144 LYS CB C 13 34.48 0.1 . 1 . . . . 144 LYS CB . 26693 1 406 . 1 1 144 144 LYS N N 15 114.9 0.1 . 1 . . . . 144 LYS N . 26693 1 407 . 1 1 145 145 ASN H H 1 7.909 0.02 . 1 . . . . 145 ASN H . 26693 1 408 . 1 1 145 145 ASN C C 13 174.4 0.1 . 1 . . . . 145 ASN C . 26693 1 409 . 1 1 145 145 ASN CA C 13 52.59 0.1 . 1 . . . . 145 ASN CA . 26693 1 410 . 1 1 145 145 ASN CB C 13 41.18 0.1 . 1 . . . . 145 ASN CB . 26693 1 411 . 1 1 145 145 ASN N N 15 121.2 0.1 . 1 . . . . 145 ASN N . 26693 1 412 . 1 1 146 146 THR H H 1 8.593 0.02 . 1 . . . . 146 THR H . 26693 1 413 . 1 1 146 146 THR C C 13 174.6 0.1 . 1 . . . . 146 THR C . 26693 1 414 . 1 1 146 146 THR CA C 13 62.36 0.1 . 1 . . . . 146 THR CA . 26693 1 415 . 1 1 146 146 THR CB C 13 69.85 0.1 . 1 . . . . 146 THR CB . 26693 1 416 . 1 1 146 146 THR N N 15 108.4 0.1 . 1 . . . . 146 THR N . 26693 1 417 . 1 1 147 147 ILE H H 1 6.806 0.02 . 1 . . . . 147 ILE H . 26693 1 418 . 1 1 147 147 ILE CA C 13 57.29 0.1 . 1 . . . . 147 ILE CA . 26693 1 419 . 1 1 147 147 ILE N N 15 122.2 0.1 . 1 . . . . 147 ILE N . 26693 1 420 . 1 1 148 148 PRO C C 13 173.9 0.1 . 1 . . . . 148 PRO C . 26693 1 421 . 1 1 148 148 PRO CA C 13 63.4 0.1 . 1 . . . . 148 PRO CA . 26693 1 422 . 1 1 148 148 PRO CB C 13 32.45 0.1 . 1 . . . . 148 PRO CB . 26693 1 423 . 1 1 149 149 HIS H H 1 8.134 0.02 . 1 . . . . 149 HIS H . 26693 1 424 . 1 1 149 149 HIS C C 13 175 0.1 . 1 . . . . 149 HIS C . 26693 1 425 . 1 1 149 149 HIS CA C 13 54.85 0.1 . 1 . . . . 149 HIS CA . 26693 1 426 . 1 1 149 149 HIS N N 15 117.6 0.1 . 1 . . . . 149 HIS N . 26693 1 427 . 1 1 150 150 THR H H 1 8.294 0.02 . 1 . . . . 150 THR H . 26693 1 428 . 1 1 150 150 THR C C 13 172.8 0.1 . 1 . . . . 150 THR C . 26693 1 429 . 1 1 150 150 THR CA C 13 61.46 0.1 . 1 . . . . 150 THR CA . 26693 1 430 . 1 1 150 150 THR CB C 13 72.36 0.1 . 1 . . . . 150 THR CB . 26693 1 431 . 1 1 150 150 THR N N 15 116.7 0.1 . 1 . . . . 150 THR N . 26693 1 432 . 1 1 151 151 PHE H H 1 9.21 0.02 . 1 . . . . 151 PHE H . 26693 1 433 . 1 1 151 151 PHE C C 13 176.5 0.1 . 1 . . . . 151 PHE C . 26693 1 434 . 1 1 151 151 PHE CA C 13 57.39 0.1 . 1 . . . . 151 PHE CA . 26693 1 435 . 1 1 151 151 PHE CB C 13 39.29 0.1 . 1 . . . . 151 PHE CB . 26693 1 436 . 1 1 151 151 PHE N N 15 124.2 0.1 . 1 . . . . 151 PHE N . 26693 1 437 . 1 1 152 152 LEU H H 1 10.04 0.02 . 1 . . . . 152 LEU H . 26693 1 438 . 1 1 152 152 LEU C C 13 174.9 0.1 . 1 . . . . 152 LEU C . 26693 1 439 . 1 1 152 152 LEU CA C 13 54.03 0.1 . 1 . . . . 152 LEU CA . 26693 1 440 . 1 1 152 152 LEU CB C 13 46.14 0.1 . 1 . . . . 152 LEU CB . 26693 1 441 . 1 1 152 152 LEU N N 15 127.7 0.1 . 1 . . . . 152 LEU N . 26693 1 442 . 1 1 153 153 HIS H H 1 8.593 0.02 . 1 . . . . 153 HIS H . 26693 1 443 . 1 1 153 153 HIS C C 13 174.4 0.1 . 1 . . . . 153 HIS C . 26693 1 444 . 1 1 153 153 HIS CA C 13 53.58 0.1 . 1 . . . . 153 HIS CA . 26693 1 445 . 1 1 153 153 HIS CB C 13 33.47 0.1 . 1 . . . . 153 HIS CB . 26693 1 446 . 1 1 153 153 HIS N N 15 124.2 0.1 . 1 . . . . 153 HIS N . 26693 1 447 . 1 1 154 154 LEU H H 1 9.446 0.02 . 1 . . . . 154 LEU H . 26693 1 448 . 1 1 154 154 LEU C C 13 175.8 0.1 . 1 . . . . 154 LEU C . 26693 1 449 . 1 1 154 154 LEU CA C 13 53.21 0.1 . 1 . . . . 154 LEU CA . 26693 1 450 . 1 1 154 154 LEU CB C 13 44.7 0.1 . 1 . . . . 154 LEU CB . 26693 1 451 . 1 1 154 154 LEU N N 15 128.5 0.1 . 1 . . . . 154 LEU N . 26693 1 452 . 1 1 155 155 ILE H H 1 9.352 0.02 . 1 . . . . 155 ILE H . 26693 1 453 . 1 1 155 155 ILE C C 13 176.3 0.1 . 1 . . . . 155 ILE C . 26693 1 454 . 1 1 155 155 ILE CA C 13 59.88 0.1 . 1 . . . . 155 ILE CA . 26693 1 455 . 1 1 155 155 ILE CB C 13 40.34 0.1 . 1 . . . . 155 ILE CB . 26693 1 456 . 1 1 155 155 ILE N N 15 119.1 0.1 . 1 . . . . 155 ILE N . 26693 1 457 . 1 1 156 156 ARG H H 1 8.098 0.02 . 1 . . . . 156 ARG H . 26693 1 458 . 1 1 156 156 ARG C C 13 177.3 0.1 . 1 . . . . 156 ARG C . 26693 1 459 . 1 1 156 156 ARG CA C 13 57.94 0.1 . 1 . . . . 156 ARG CA . 26693 1 460 . 1 1 156 156 ARG CB C 13 29.8 0.1 . 1 . . . . 156 ARG CB . 26693 1 461 . 1 1 156 156 ARG N N 15 127.4 0.1 . 1 . . . . 156 ARG N . 26693 1 462 . 1 1 157 157 LYS H H 1 7.827 0.02 . 1 . . . . 157 LYS H . 26693 1 463 . 1 1 157 157 LYS C C 13 175.9 0.1 . 1 . . . . 157 LYS C . 26693 1 464 . 1 1 157 157 LYS CA C 13 57.36 0.1 . 1 . . . . 157 LYS CA . 26693 1 465 . 1 1 157 157 LYS CB C 13 32.78 0.1 . 1 . . . . 157 LYS CB . 26693 1 466 . 1 1 157 157 LYS N N 15 126.4 0.1 . 1 . . . . 157 LYS N . 26693 1 467 . 1 1 158 158 LYS H H 1 8.009 0.02 . 1 . . . . 158 LYS H . 26693 1 468 . 1 1 158 158 LYS CA C 13 57.66 0.1 . 1 . . . . 158 LYS CA . 26693 1 469 . 1 1 158 158 LYS CB C 13 33.76 0.1 . 1 . . . . 158 LYS CB . 26693 1 470 . 1 1 158 158 LYS N N 15 129.4 0.1 . 1 . . . . 158 LYS N . 26693 1 stop_ save_